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Chemical structure of Cimiracemoside D

GC30488

Cimiracemoside D

Also known as [(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

Cimiracemoside D is a natural product found in Actaea racemosa with unknown details

ChemicalCAS290821-39-5MW678.85FormulaC37H58O11
CAS number
290821-39-5
Molecular weight
678.85
Formula
C37H58O11
Solubility
Soluble in DMSO
InChIKey
HZIBYJCDCHVSPK-RKUDFBBFSA-N
Catalogue number
GC30488
Brand
GLPBIO
Computed properties PubChem CID 70698290 · XLogP 2.9 · TPSA 164 Ų · H-bond donors 5
XLogP
2.9
TPSA
164 Ų
H-bond donors
5
H-bond acceptors
11
Rotatable bonds
5
Heavy atoms
48

SMILES C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)O

Computed descriptors from PubChem (CID 70698290), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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